13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one

• ChemBase ID: 219897
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(c3c(o2)nc(c2c3CCC2)CC(C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(Cc1nc2oc3c(c2c2c1CCC2)ncn(c3=O)CC(=C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-11(2)8-15-13-6-5-7-14(13)16-17-18(25-19(16)22-15)20(24)23(10-21-17)9-12(3)4/h10-11H,3,5-9H2,1-2,4H3
• InChIKey: BJIHRTFEEBNSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one
• IUPAC Traditional name: 13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one

Database IDs

• PubChem SID: 164275807
• PubChem CID: 17571769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7231183
• LogD (pH = 7.4): 3.7231224
• Log P: 3.7231224
• Molar Refractivity: 99.0043 cm^3
• Polarizability: 36.863594 Å^3
• Polar Surface Area: 58.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds